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Chemical ID: 6898205
Chemical ID:
6898205
Name [?]:
N-(4-ethylphenyl)-2-(5-oxo-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-propanamide
SMILES [?]:
CCc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(cs3)c4ccccc4
InChi [?]:
InChI=1/C23H21N3O2S/c1-3-16-9-11-18(12-10-16)25-21(27)15(2)26-14-24-22-20(23(26)28)19(13-29-22)17-7-5-4-6-8-17/h4-15H,3H2,1-2H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,13,2,27,26,28,25,29,4,8,5,7,22,15,12,3,24,6,21,18,10,17,19,16,9,14,11,20,23/E:(5,6)(7,8)(9,10)(11,12)/rA:29cCCCCCCCCNCOCCNCNCCCOCCSCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s12;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s21;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21N3O2S |
All Atoms: | 50 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2082 |
Area: | 616.495 |
Solvation: | -3.20414 |
Coulombic: | -45.1477 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 403.498 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.21 |
LogP (Chemaxon): | 5.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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